N-[(3-methoxyphenyl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 692049
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: n1c(ncc2c1CCCC2NCc1cc(OC)ccc1)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C21H22N4O/c1-26-17-7-2-5-15(11-17)12-23-19-8-3-9-20-18(19)14-24-21(25-20)16-6-4-10-22-13-16/h2,4-7,10-11,13-14,19,23H,3,8-9,12H2,1H3
• InChIKey: QSZOVDUVNXNLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• Synonyms: N-(3-methoxybenzyl)-2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2327226
• LogD (pH = 7.4): 1.9579053
• Log P: 3.0808048
• Molar Refractivity: 112.0583 cm^3
• Polarizability: 39.975323 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -3.66
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 4